Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378673/Gau-16054.inp" -scrdir="/scratch/webmo-13362/378673/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16055. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2019 ****************************************** ---------------------------------------------------------------------- #N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F REQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Transition State 1 Haber-Bosch ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 0. -1.14129 0. H 0.01891 1.01157 0. H -1.489 0.95348 0. Add virtual bond connecting atoms H3 and N1 Dist= 1.91D+00. Add virtual bond connecting atoms H4 and H3 Dist= 2.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1413 estimate D2E/DX2 ! ! R2 R(1,3) 1.0117 estimate D2E/DX2 ! ! R3 R(3,4) 1.509 estimate D2E/DX2 ! ! A1 A(1,3,4) 86.7232 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 181.0707 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 -1.141290 0.000000 3 1 0 0.018906 1.011567 0.000000 4 1 0 -1.489001 0.953478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141290 0.000000 3 H 1.011744 2.152940 0.000000 4 H 1.768119 2.570054 1.509025 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091881 0.376499 0.000000 2 7 0 0.091881 -0.764791 0.000000 3 1 0 0.110787 1.388066 0.000000 4 1 0 -1.397120 1.329977 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.4548826 36.0214883 31.9472532 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9884220239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.94D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.374343760 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.56468 -14.51129 -1.15323 -0.79546 -0.49826 Alpha occ. eigenvalues -- -0.49455 -0.49199 -0.20507 Alpha virt. eigenvalues -- -0.06493 -0.03654 0.06000 0.36404 0.54467 Alpha virt. eigenvalues -- 0.60382 0.67032 0.69982 0.74249 0.76019 Alpha virt. eigenvalues -- 0.83074 0.94697 1.16015 1.44378 1.44391 Alpha virt. eigenvalues -- 1.46054 1.46684 1.48104 1.90252 1.90899 Alpha virt. eigenvalues -- 2.45182 2.50102 2.52171 2.89207 3.40992 Alpha virt. eigenvalues -- 3.75609 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.432208 0.406303 0.242429 0.009598 2 N 0.406303 6.705903 -0.009611 -0.046674 3 H 0.242429 -0.009611 0.242553 0.059669 4 H 0.009598 -0.046674 0.059669 1.295908 Mulliken charges: 1 1 N -0.090537 2 N -0.055921 3 H 0.464959 4 H -0.318501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.055921 2 N -0.055921 Electronic spatial extent (au): = 69.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5003 Y= 0.9748 Z= 0.0000 Tot= 2.6836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5346 YY= -12.6932 ZZ= -12.2380 XY= 3.7457 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7127 YY= 1.1287 ZZ= 1.5839 XY= 3.7457 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6583 YYY= 0.4125 ZZZ= 0.0000 XYY= 6.7041 XXY= -5.4210 XXZ= 0.0000 XZZ= 1.7453 YZZ= -1.2114 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8291 YYYY= -57.7207 ZZZZ= -10.2653 XXXY= 17.7614 XXXZ= 0.0000 YYYX= 18.2277 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.1540 XXZZ= -7.4873 YYZZ= -11.4030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8136 N-N= 3.198842202389D+01 E-N=-3.209906801663D+02 KE= 1.094056107360D+02 Symmetry A' KE= 1.060358759510D+02 Symmetry A" KE= 3.369734785043D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024177 0.000087587 0.000000000 2 7 -0.000013084 -0.000071011 0.000000000 3 1 -0.000019486 -0.000021269 0.000000000 4 1 0.000008393 0.000004692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087587 RMS 0.000034634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070188 RMS 0.000031135 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40863 R2 0.00000 0.45682 R3 0.00000 0.00000 0.05845 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 Eigenvalues --- 0.05845 0.16000 0.16000 0.16000 0.45682 Eigenvalues --- 1.40863 Eigenvectors required to have negative eigenvalues: R3 A3 A1 A2 R2 1 -1.00000 0.00000 0.00000 0.00000 0.00000 R1 1 0.00000 RFO step: Lambda0=5.845151615D-02 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.06407025 RMS(Int)= 0.04083139 Iteration 2 RMS(Cart)= 0.03255199 RMS(Int)= 0.00012521 Iteration 3 RMS(Cart)= 0.00024125 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15673 0.00007 0.00000 0.00000 0.00000 2.15673 R2 1.91192 -0.00002 0.00000 0.00000 0.00000 1.91192 R3 2.85164 -0.00001 0.00000 0.30000 0.30000 3.15164 A1 1.51360 0.00001 0.00000 0.00000 0.00000 1.51360 A2 3.16028 -0.00002 0.00000 0.00000 0.00000 3.16028 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.188304 0.001800 NO RMS Displacement 0.096671 0.001200 NO Predicted change in Energy= 2.632357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034319 -0.008779 0.000000 2 7 0 0.005243 -1.149699 0.000000 3 1 0 0.078990 1.001978 0.000000 4 1 0 -1.588647 0.980256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141290 0.000000 3 H 1.011744 2.152940 0.000000 4 H 1.900582 2.660300 1.667779 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.101796 0.376881 0.000000 2 7 0 0.101796 -0.764409 0.000000 3 1 0 0.120702 1.388448 0.000000 4 1 0 -1.545841 1.324248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 232.1316910 35.8185057 31.0304318 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.7601339012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.95D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000000 0.000000 -0.009906 Ang= -1.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.372304910 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012185614 -0.005527455 0.000000000 2 7 0.004582902 0.006295468 0.000000000 3 1 -0.005095846 0.000674737 0.000000000 4 1 0.012698558 -0.001442751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012698558 RMS 0.005982166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012680034 RMS 0.007285702 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40491 R2 -0.00024 0.45680 R3 0.02160 0.00137 0.04224 A1 -0.00291 -0.00019 0.01689 0.15772 A2 0.00549 0.00035 -0.03184 0.00429 0.15191 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 Eigenvalues --- 0.03090 0.16000 0.16000 0.16060 0.45681 Eigenvalues --- 1.40528 Eigenvectors required to have negative eigenvalues: R3 A2 A1 R1 R2 1 -0.95651 -0.25726 0.13647 0.01635 0.00336 A3 1 0.00000 RFO step: Lambda0=3.326717325D-02 Lambda=-1.24451716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.06157659 RMS(Int)= 0.03471959 Iteration 2 RMS(Cart)= 0.02768976 RMS(Int)= 0.00008497 Iteration 3 RMS(Cart)= 0.00016746 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15673 -0.00641 0.00000 -0.00528 -0.00528 2.15145 R2 1.91192 -0.00043 0.00000 -0.00109 -0.00109 1.91083 R3 3.15164 -0.01268 0.00000 0.28485 0.28485 3.43650 A1 1.51360 -0.00506 0.00000 -0.04404 -0.04404 1.46957 A2 3.16028 0.00953 0.00000 0.08301 0.08301 3.24329 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.007286 0.000300 NO Maximum Displacement 0.160785 0.001800 NO RMS Displacement 0.087196 0.001200 NO Predicted change in Energy= 3.957196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034014 -0.015842 0.000000 2 7 0 0.024904 -1.154304 0.000000 3 1 0 0.144719 0.989247 0.000000 4 1 0 -1.673731 1.004654 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.138498 0.000000 3 H 1.011168 2.146897 0.000000 4 H 1.989423 2.747082 1.818515 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.100825 0.372297 0.000000 2 7 0 0.100825 -0.766201 0.000000 3 1 0 0.203484 1.378240 0.000000 4 1 0 -1.615031 1.379095 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.7564533 35.4740392 30.3840220 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6654549577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 5.00D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005071 Ang= 0.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.369633934 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.029445261 0.012790555 0.000000000 2 7 0.008917054 -0.001096068 0.000000000 3 1 0.001923411 -0.005061450 0.000000000 4 1 0.018604796 -0.006633037 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029445261 RMS 0.011294506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022243957 RMS 0.014722696 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40414 R2 0.00123 0.45429 R3 0.00056 0.02905 0.05224 A1 0.00239 -0.00839 0.07315 0.13466 A2 -0.00097 0.00966 -0.06799 0.02747 0.13146 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 Eigenvalues --- -0.02638 0.16000 0.16000 0.18255 0.45647 Eigenvalues --- 1.40415 Eigenvectors required to have negative eigenvalues: R3 A1 A2 R2 R1 1 -0.79301 0.43540 -0.42126 0.06399 -0.00075 A3 1 0.00000 RFO step: Lambda0=4.756579409D-04 Lambda=-6.49491859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08546181 RMS(Int)= 0.00785604 Iteration 2 RMS(Cart)= 0.00581406 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15145 0.00103 0.00000 0.00093 0.00093 2.15238 R2 1.91083 -0.00938 0.00000 -0.00827 -0.00827 1.90256 R3 3.43650 -0.01866 0.00000 -0.21732 -0.21732 3.21918 A1 1.46957 -0.02224 0.00000 -0.05037 -0.05037 1.41920 A2 3.24329 0.01920 0.00000 0.03984 0.03984 3.28314 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022244 0.000450 NO RMS Force 0.014723 0.000300 NO Maximum Displacement 0.166352 0.001800 NO RMS Displacement 0.090149 0.001200 NO Predicted change in Energy=-3.114884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009526 0.002050 0.000000 2 7 0 0.007864 -1.136809 0.000000 3 1 0 0.117269 1.000824 0.000000 4 1 0 -1.585701 0.957691 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.138992 0.000000 3 H 1.006791 2.140431 0.000000 4 H 1.843252 2.631802 1.703516 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.088711 0.374789 0.000000 2 7 0 0.088711 -0.764203 0.000000 3 1 0 0.230740 1.371511 0.000000 4 1 0 -1.472690 1.354384 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 247.4781653 36.0661489 31.4786223 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9030847900 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 5.08D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000000 0.000000 0.009905 Ang= 1.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.375184840 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.036994946 0.024367681 0.000000000 2 7 0.011094505 -0.009139362 0.000000000 3 1 0.014266928 -0.006528920 0.000000000 4 1 0.011633513 -0.008699398 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036994946 RMS 0.014793625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028949428 RMS 0.017084206 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.38977 R2 0.02029 0.42925 R3 0.02208 0.00204 0.02835 A1 0.05441 -0.07475 0.00894 -0.02928 A2 -0.04699 0.06733 -0.01620 0.16327 0.02313 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 0 Eigenvalues --- -0.18963 0.02888 0.16000 0.16257 0.44567 Eigenvalues --- 1.39372 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.74634 -0.63967 0.16148 -0.07503 -0.04577 A3 1 0.00000 RFO step: Lambda0=7.395886087D-03 Lambda=-6.09963194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.06017223 RMS(Int)= 0.03267240 Iteration 2 RMS(Cart)= 0.02594423 RMS(Int)= 0.00007185 Iteration 3 RMS(Cart)= 0.00012136 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15238 0.00931 0.00000 0.00312 0.00312 2.15550 R2 1.90256 -0.01185 0.00000 0.00868 0.00868 1.91124 R3 3.21918 -0.01141 0.00000 -0.27988 -0.27988 2.93930 A1 1.41920 -0.02895 0.00000 0.07194 0.07194 1.49114 A2 3.28314 0.02358 0.00000 -0.08004 -0.08004 3.20310 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028949 0.000450 NO RMS Force 0.017084 0.000300 NO Maximum Displacement 0.141665 0.001800 NO RMS Displacement 0.081330 0.001200 NO Predicted change in Energy= 4.061457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007177 -0.002066 0.000000 2 7 0 0.007152 -1.142620 0.000000 3 1 0 0.042303 1.008105 0.000000 4 1 0 -1.512373 0.960336 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.140644 0.000000 3 H 1.011383 2.151012 0.000000 4 H 1.786570 2.594490 1.555409 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.089426 0.374612 0.000000 2 7 0 0.089426 -0.766031 0.000000 3 1 0 0.151592 1.384083 0.000000 4 1 0 -1.403561 1.355848 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 278.2610045 35.8830681 31.7843290 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9584782596 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.96D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000742 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.374458120 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.009694985 0.010583237 0.000000000 2 7 0.002138944 -0.002876840 0.000000000 3 1 0.005103349 -0.004178663 0.000000000 4 1 0.002452692 -0.003527734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010583237 RMS 0.004837483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010595281 RMS 0.005780862 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.38975 R2 0.02026 0.43405 R3 0.02019 -0.01585 0.04115 A1 0.05386 -0.08098 0.00351 -0.03931 A2 -0.04582 0.08690 -0.02839 0.17504 0.02637 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 Eigenvalues --- -0.21074 0.03840 0.16000 0.17341 0.45747 Eigenvalues --- 1.39348 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.74771 -0.63430 0.17915 -0.06706 -0.04474 A3 1 0.00000 RFO step: Lambda0=6.911454692D-04 Lambda=-4.84521454D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03462687 RMS(Int)= 0.00053037 Iteration 2 RMS(Cart)= 0.00048868 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15550 0.00290 0.00000 0.00092 0.00092 2.15643 R2 1.91124 -0.00733 0.00000 -0.00529 -0.00529 1.90594 R3 2.93930 -0.00234 0.00000 -0.09897 -0.09897 2.84033 A1 1.49114 -0.01060 0.00000 0.02115 0.02115 1.51229 A2 3.20310 0.00454 0.00000 -0.05630 -0.05630 3.14680 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010595 0.000450 NO RMS Force 0.005781 0.000300 NO Maximum Displacement 0.054870 0.001800 NO RMS Displacement 0.034650 0.001200 NO Predicted change in Energy= 1.019778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003100 0.003297 0.000000 2 7 0 -0.008141 -1.137781 0.000000 3 1 0 0.018283 1.011765 0.000000 4 1 0 -1.483337 0.946474 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141133 0.000000 3 H 1.008582 2.149708 0.000000 4 H 1.760420 2.553492 1.503039 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.093150 0.378180 0.000000 2 7 0 0.093150 -0.762953 0.000000 3 1 0 0.098399 1.386748 0.000000 4 1 0 -1.402505 1.306669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 279.8256250 36.2331507 32.0793625 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0255160983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.93D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007172 Ang= -0.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -110.374313828 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000518058 -0.003565555 0.000000000 2 7 0.000940020 -0.000995820 0.000000000 3 1 -0.000272673 0.003511063 0.000000000 4 1 -0.000149289 0.001050312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565555 RMS 0.001537970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004553178 RMS 0.002411455 Search for a saddle point. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40249 R2 0.04009 0.47424 R3 0.01560 0.00523 0.04637 A1 0.07344 -0.04704 0.01057 -0.00704 A2 -0.01461 0.14029 -0.03433 0.22575 0.08754 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22010 0.04776 0.16000 0.24811 0.51981 Eigenvalues --- 1.40802 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.73754 -0.63897 0.18237 -0.11266 -0.04256 A3 1 0.00000 RFO step: Lambda0=1.270642177D-05 Lambda=-7.40269660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084327 RMS(Int)= 0.00004555 Iteration 2 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15643 0.00099 0.00000 0.00046 0.00046 2.15689 R2 1.90594 0.00455 0.00000 0.00556 0.00556 1.91150 R3 2.84033 0.00010 0.00000 0.01122 0.01122 2.85156 A1 1.51229 0.00299 0.00000 0.00202 0.00202 1.51431 A2 3.14680 0.00205 0.00000 0.01380 0.01380 3.16060 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004553 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.015953 0.001800 NO RMS Displacement 0.010853 0.001200 NO Predicted change in Energy=-3.067079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000224 -0.000373 0.000000 2 7 0 -0.000599 -1.141748 0.000000 3 1 0 0.019333 1.010960 0.000000 4 1 0 -1.488605 0.954917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141375 0.000000 3 H 1.011522 2.152800 0.000000 4 H 1.768574 2.571024 1.508978 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091842 0.376468 0.000000 2 7 0 0.091842 -0.764907 0.000000 3 1 0 0.111067 1.387807 0.000000 4 1 0 -1.396852 1.331269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.6205381 36.0088692 31.9394436 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9865741582 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.94D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003012 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -110.374343664 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071048 -0.000331705 0.000000000 2 7 -0.000070026 0.000189956 0.000000000 3 1 -0.000012121 0.000184736 0.000000000 4 1 0.000011099 -0.000042988 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331705 RMS 0.000126593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190765 RMS 0.000125193 Search for a saddle point. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40366 R2 0.04306 0.46806 R3 0.02139 -0.00383 0.04562 A1 0.07593 -0.04900 0.01182 -0.00727 A2 -0.00709 0.14023 -0.02983 0.23499 0.09282 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.16000 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22652 0.04668 0.16000 0.25789 0.51495 Eigenvalues --- 1.40991 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.74215 -0.63629 0.18281 -0.09620 -0.04090 A3 1 0.00000 RFO step: Lambda0=3.740918672D-09 Lambda=-2.33705365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073350 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15689 -0.00019 0.00000 -0.00011 -0.00011 2.15678 R2 1.91150 0.00014 0.00000 0.00037 0.00037 1.91187 R3 2.85156 -0.00001 0.00000 -0.00021 -0.00021 2.85135 A1 1.51431 -0.00013 0.00000 -0.00069 -0.00069 1.51363 A2 3.16060 -0.00014 0.00000 -0.00045 -0.00045 3.16015 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-1.149822D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1414 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0115 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.509 -DE/DX = 0.0 ! ! A1 A(1,3,4) 86.7637 -DE/DX = -0.0001 ! ! A2 L(2,1,3,4,-1) 181.089 -DE/DX = -0.0001 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000224 -0.000373 0.000000 2 7 0 -0.000599 -1.141748 0.000000 3 1 0 0.019333 1.010960 0.000000 4 1 0 -1.488605 0.954917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141375 0.000000 3 H 1.011522 2.152800 0.000000 4 H 1.768574 2.571024 1.508978 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091842 0.376468 0.000000 2 7 0 0.091842 -0.764907 0.000000 3 1 0 0.111067 1.387807 0.000000 4 1 0 -1.396852 1.331269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.6205381 36.0088692 31.9394436 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.56470 -14.51138 -1.15322 -0.79555 -0.49826 Alpha occ. eigenvalues -- -0.49455 -0.49205 -0.20510 Alpha virt. eigenvalues -- -0.06500 -0.03664 0.06015 0.36393 0.54466 Alpha virt. eigenvalues -- 0.60382 0.67025 0.69978 0.74245 0.76024 Alpha virt. eigenvalues -- 0.83079 0.94699 1.15992 1.44377 1.44392 Alpha virt. eigenvalues -- 1.46062 1.46673 1.48095 1.90243 1.90888 Alpha virt. eigenvalues -- 2.45173 2.50088 2.52162 2.89200 3.40989 Alpha virt. eigenvalues -- 3.75617 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.432227 0.406119 0.242497 0.009589 2 N 0.406119 6.705860 -0.009608 -0.046505 3 H 0.242497 -0.009608 0.242572 0.059665 4 H 0.009589 -0.046505 0.059665 1.295829 Mulliken charges: 1 1 N -0.090432 2 N -0.055865 3 H 0.464875 4 H -0.318578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.055865 2 N -0.055865 Electronic spatial extent (au): = 69.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5009 Y= 0.9715 Z= 0.0000 Tot= 2.6830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5330 YY= -12.7004 ZZ= -12.2381 XY= 3.7485 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7092 YY= 1.1235 ZZ= 1.5857 XY= 3.7485 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6553 YYY= 0.3918 ZZZ= 0.0000 XYY= 6.7123 XXY= -5.4241 XXZ= 0.0000 XZZ= 1.7454 YZZ= -1.2130 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8145 YYYY= -57.7913 ZZZZ= -10.2655 XXXY= 17.7697 XXXZ= 0.0000 YYYX= 18.2509 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.1664 XXZZ= -7.4859 YYZZ= -11.4100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8162 N-N= 3.198657415824D+01 E-N=-3.209862295854D+02 KE= 1.094053726167D+02 Symmetry A' KE= 1.060356719419D+02 Symmetry A" KE= 3.369700674853D+00 1\1\GINC-COMPUTE-0-3\FTS\RPBE1PBE\6-31G(d)\H2N2\ZDANOVSKAIA\26-Apr-201 9\0\\#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\Transition State 1 Haber-Bosch\\0,1\N,-0.0002241607,-0.00037 3275,0.\N,-0.0005988444,-1.1417480829,0.\H,0.0193325598,1.0109597488,0 .\H,-1.4886045547,0.9549166091,0.\\Version=EM64L-G09RevD.01\State=1-A' \HF=-110.3743437\RMSD=2.774e-09\RMSF=1.266e-04\Dipole=0.9840457,0.3819 123,0.\Quadrupole=-2.012363,0.8334345,1.1789285,2.7878316,0.,0.\PG=CS [SG(H2N2)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:45:19 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-13,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" ------------------------------ Transition State 1 Haber-Bosch ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0002241607,-0.000373275,0. N,0,-0.0005988444,-1.1417480829,0. H,0,0.0193325598,1.0109597488,0. H,0,-1.4886045547,0.9549166091,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1414 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0115 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.509 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 86.7637 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,4,-1) 181.089 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000224 -0.000373 0.000000 2 7 0 -0.000599 -1.141748 0.000000 3 1 0 0.019333 1.010960 0.000000 4 1 0 -1.488605 0.954917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.141375 0.000000 3 H 1.011522 2.152800 0.000000 4 H 1.768574 2.571024 1.508978 0.000000 Stoichiometry H2N2 Framework group CS[SG(H2N2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091842 0.376468 0.000000 2 7 0 0.091842 -0.764907 0.000000 3 1 0 0.111067 1.387807 0.000000 4 1 0 -1.396852 1.331269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 282.6205381 36.0088692 31.9394436 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 26 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9865741582 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 4.94D-03 NBF= 26 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 26 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378673/Gau-16055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1061604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -110.374343664 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1038838. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.39D-15 6.67D-09 XBig12= 5.84D+01 6.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.39D-15 6.67D-09 XBig12= 5.87D+00 1.56D+00. 12 vectors produced by pass 2 Test12= 1.39D-15 6.67D-09 XBig12= 6.16D-02 8.33D-02. 12 vectors produced by pass 3 Test12= 1.39D-15 6.67D-09 XBig12= 7.71D-05 2.81D-03. 12 vectors produced by pass 4 Test12= 1.39D-15 6.67D-09 XBig12= 5.54D-08 6.61D-05. 7 vectors produced by pass 5 Test12= 1.39D-15 6.67D-09 XBig12= 6.10D-11 2.58D-06. 2 vectors produced by pass 6 Test12= 1.39D-15 6.67D-09 XBig12= 2.88D-14 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 69 with 12 vectors. Isotropic polarizability for W= 0.000000 20.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.56470 -14.51138 -1.15322 -0.79555 -0.49826 Alpha occ. eigenvalues -- -0.49455 -0.49205 -0.20510 Alpha virt. eigenvalues -- -0.06500 -0.03664 0.06015 0.36393 0.54466 Alpha virt. eigenvalues -- 0.60382 0.67025 0.69978 0.74245 0.76024 Alpha virt. eigenvalues -- 0.83079 0.94699 1.15992 1.44377 1.44392 Alpha virt. eigenvalues -- 1.46062 1.46673 1.48095 1.90243 1.90888 Alpha virt. eigenvalues -- 2.45173 2.50088 2.52162 2.89200 3.40989 Alpha virt. eigenvalues -- 3.75617 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.432227 0.406119 0.242497 0.009589 2 N 0.406119 6.705860 -0.009608 -0.046505 3 H 0.242497 -0.009608 0.242572 0.059665 4 H 0.009589 -0.046505 0.059665 1.295829 Mulliken charges: 1 1 N -0.090432 2 N -0.055865 3 H 0.464875 4 H -0.318578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.055865 2 N -0.055865 APT charges: 1 1 N 0.508612 2 N -0.345448 3 H 0.351139 4 H -0.514303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.345448 2 N -0.345448 Electronic spatial extent (au): = 69.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5009 Y= 0.9715 Z= 0.0000 Tot= 2.6830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5330 YY= -12.7004 ZZ= -12.2381 XY= 3.7485 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7092 YY= 1.1235 ZZ= 1.5857 XY= 3.7485 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6553 YYY= 0.3918 ZZZ= 0.0000 XYY= 6.7123 XXY= -5.4241 XXZ= 0.0000 XZZ= 1.7454 YZZ= -1.2130 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8145 YYYY= -57.7913 ZZZZ= -10.2655 XXXY= 17.7697 XXXZ= 0.0000 YYYX= 18.2509 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.1664 XXZZ= -7.4859 YYZZ= -11.4100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8162 N-N= 3.198657415824D+01 E-N=-3.209862296312D+02 KE= 1.094053726273D+02 Symmetry A' KE= 1.060356719519D+02 Symmetry A" KE= 3.369700675352D+00 Exact polarizability: 23.509 -14.936 32.161 0.000 0.000 6.287 Approx polarizability: 49.444 -43.088 77.912 0.000 0.000 8.319 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1986.9692 -18.0097 -13.3994 -0.0010 -0.0008 0.0014 Low frequencies --- 8.0190 687.2423 756.2785 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7236751 16.1648380 7.8414633 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -1986.9692 687.2415 756.2784 Red. masses -- 1.1765 1.3007 1.3578 Frc consts -- 2.7367 0.3619 0.4576 IR Inten -- 650.2965 137.6204 242.0731 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 -0.04 0.00 0.00 0.00 0.14 -0.12 -0.04 0.00 2 7 -0.03 0.01 0.00 0.00 0.00 -0.06 0.10 -0.03 0.00 3 1 -0.92 0.14 0.00 0.00 0.00 -0.99 0.15 -0.06 0.00 4 1 -0.07 0.35 0.00 0.00 0.00 -0.01 0.04 0.97 0.00 4 5 6 A' A' A' Frequencies -- 1281.3803 2072.6872 3649.0327 Red. masses -- 1.0950 6.6999 1.1117 Frc consts -- 1.0593 16.9586 8.7218 IR Inten -- 458.3663 353.2468 168.5627 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.02 0.00 0.02 0.44 0.00 0.02 0.09 0.00 2 7 -0.03 0.01 0.00 0.00 -0.50 0.00 0.00 -0.02 0.00 3 1 0.27 -0.04 0.00 -0.10 0.69 0.00 -0.16 -0.98 0.00 4 1 -0.95 0.16 0.00 -0.20 0.18 0.00 -0.01 0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.385740 50.119352 56.505092 X -0.174445 0.984667 0.000000 Y 0.984667 0.174445 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.56363 1.72815 1.53285 Rotational constants (GHZ): 282.62054 36.00887 31.93944 1 imaginary frequencies ignored. Zero-point vibrational energy 50522.0 (Joules/Mol) 12.07505 (Kcal/Mol) Vibrational temperatures: 988.79 1088.11 1843.62 2982.13 5250.14 (Kelvin) Zero-point correction= 0.019243 (Hartree/Particle) Thermal correction to Energy= 0.022298 Thermal correction to Enthalpy= 0.023242 Thermal correction to Gibbs Free Energy= -0.002545 Sum of electronic and zero-point Energies= -110.355101 Sum of electronic and thermal Energies= -110.352046 Sum of electronic and thermal Enthalpies= -110.351102 Sum of electronic and thermal Free Energies= -110.376888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.992 7.707 54.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.131 Rotational 0.889 2.981 17.543 Vibrational 12.215 1.746 0.598 Q Log10(Q) Ln(Q) Total Bot 0.148066D+02 1.170456 2.695074 Total V=0 0.105080D+11 10.021518 23.075398 Vib (Bot) 0.150434D-08 -8.822653 -20.314909 Vib (V=0) 0.106760D+01 0.028409 0.065415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646562D+07 6.810610 15.682010 Rotational 0.152229D+04 3.182499 7.327974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071047 -0.000331699 0.000000000 2 7 -0.000070026 0.000189952 0.000000000 3 1 -0.000012120 0.000184736 0.000000000 4 1 0.000011099 -0.000042989 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331699 RMS 0.000126591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190761 RMS 0.000125192 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.21270 R2 0.04720 0.41036 R3 0.02596 0.00329 0.05167 A1 0.13213 -0.06200 0.02166 0.02810 A2 -0.01602 0.15589 -0.03945 0.22200 0.09326 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03633 ITU= 0 Eigenvalues --- -0.21613 0.03633 0.05567 0.25249 0.47394 Eigenvalues --- 1.23011 Eigenvectors required to have negative eigenvalues: A1 A2 R2 R3 R1 1 0.70426 -0.64787 0.23754 -0.14778 -0.07755 A3 1 0.00000 Angle between quadratic step and forces= 39.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073737 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15689 -0.00019 0.00000 -0.00009 -0.00009 2.15680 R2 1.91150 0.00014 0.00000 0.00036 0.00036 1.91186 R3 2.85156 -0.00001 0.00000 -0.00005 -0.00005 2.85150 A1 1.51431 -0.00013 0.00000 -0.00078 -0.00078 1.51353 A2 3.16060 -0.00014 0.00000 -0.00033 -0.00033 3.16027 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.088807D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1414 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0115 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.509 -DE/DX = 0.0 ! ! A1 A(1,3,4) 86.7637 -DE/DX = -0.0001 ! ! A2 L(2,1,3,4,-1) 181.089 -DE/DX = -0.0001 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RPBE1PBE\6-31G(d)\H2N2\ZDANOVSKAIA\26-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d ) Freq\\Transition State 1 Haber-Bosch\\0,1\N,-0.0002241607,-0.0003732 75,0.\N,-0.0005988444,-1.1417480829,0.\H,0.0193325598,1.0109597488,0.\ H,-1.4886045547,0.9549166091,0.\\Version=EM64L-G09RevD.01\State=1-A'\H F=-110.3743437\RMSD=2.841e-10\RMSF=1.266e-04\ZeroPoint=0.0192428\Therm al=0.0222978\Dipole=0.9840457,0.3819123,0.\DipoleDeriv=0.128399,-0.965 7783,0.,-1.6784896,1.4180617,0.,0.,0.,-0.0206243,0.0122272,0.1920851,0 .,1.3050984,-0.9733482,0.,0.,0.,-0.0752223,0.3432746,0.5255244,0.,0.14 93944,0.2702292,0.,0.,0.,0.4399125,-0.4839008,0.2481687,0.,0.2239967,- 0.7149426,0.,0.,0.,-0.344066\Polar=23.4991461,-14.9327327,32.1703748,0 .,0.,6.2866183\PG=CS [SG(H2N2)]\NImag=1\\-0.12322675,0.28083766,1.5210 3615,0.,0.,0.04989944,0.00966914,-0.08068312,0.,0.02009155,-0.08443178 ,-1.16397529,0.,0.00782088,1.21268240,0.,0.,-0.02351074,0.,0.,0.011080 75,0.16107938,-0.17555885,0.,-0.04672445,0.04894035,0.,-0.09275146,-0. 12335197,-0.42494909,0.,0.03610873,-0.00337398,0.,0.08454470,0.4538417 2,0.,0.,-0.02607935,0.,0.,0.01228998,0.,0.,0.01362010,-0.04752177,-0.0 2459568,0.,0.01696375,0.02767055,0.,-0.02160347,0.00269854,0.,0.052161 49,-0.07305391,0.06788824,0.,0.03675351,-0.04533313,0.,0.04207380,-0.0 2551864,0.,-0.00577341,0.00296353,0.,0.,-0.00030935,0.,0.,0.00014000,0 .,0.,0.00016926,0.,0.,0.00000008\\-0.00007105,0.00033170,0.,0.00007003 ,-0.00018995,0.,0.00001212,-0.00018474,0.,-0.00001110,0.00004299,0.\\\ @ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:45:23 2019.